smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc(CNCCC[NH2+]CCCCCCCCC[NH2+]CCCNCc2ccccc2)cc1 ZINC000013650070 562981116 /nfs/dbraw/zinc/98/11/16/562981116.db2.gz MMNZOLMDACYFDR-UHFFFAOYSA-N 2 3 452.731 5.256 1 0 JKAFHP c1ccc(CCCNCCC[N@@H+](CCCC[NH2+]CCCc2ccccc2)CCCc2ccccc2)cc1 ZINC000026506998 563029496 /nfs/dbraw/zinc/02/94/96/563029496.db2.gz SDRYSJINSXWXST-UHFFFAOYSA-N 2 3 499.787 6.536 1 0 JKAFHP c1ccc(CCCNCCC[N@H+](CCCC[NH2+]CCCc2ccccc2)CCCc2ccccc2)cc1 ZINC000026506998 563029497 /nfs/dbraw/zinc/02/94/97/563029497.db2.gz SDRYSJINSXWXST-UHFFFAOYSA-N 2 3 499.787 6.536 1 0 JKAFHP c1ccc(CCC[NH2+]CCCCN(CCC[NH2+]CCCc2ccccc2)CCCc2ccccc2)cc1 ZINC000026506998 563029498 /nfs/dbraw/zinc/02/94/98/563029498.db2.gz SDRYSJINSXWXST-UHFFFAOYSA-N 2 3 499.787 6.536 1 0 JKAFHP C[C@@H](NCCC[NH2+]CCCCCCC[NH2+]CCCN[C@@H](C)c1ccccc1)c1ccccc1 ZINC000027642309 563048146 /nfs/dbraw/zinc/04/81/46/563048146.db2.gz NYPWBGDKIJWOGZ-MKPDMIMOSA-N 2 3 452.731 5.598 1 0 JKAFHP C[C@@H](CC[NH2+]CCCCCCC[NH2+]CC[C@H](C)NCc1ccccc1)NCc1ccccc1 ZINC000027645134 563048334 /nfs/dbraw/zinc/04/83/34/563048334.db2.gz FUXYCKVJIZSGRO-SVBPBHIXSA-N 2 3 452.731 5.253 1 0 JKAFHP CC(C)(C)c1ccc(CNCCC[NH2+]CCCNCCC[NH2+]Cc2ccc(C(C)(C)C)cc2)cc1 ZINC000034893464 563117481 /nfs/dbraw/zinc/11/74/81/563117481.db2.gz QOEUHBVXCHBRFV-UHFFFAOYSA-N 2 3 480.785 5.511 1 0 JKAFHP CN1CCC[C@@H]1c1ccc[n+](CCCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1 ZINC000043120124 563167387 /nfs/dbraw/zinc/16/73/87/563167387.db2.gz DBISFANLRPNEFE-MEKGRNQZSA-N 2 3 492.796 6.396 1 0 JKAFHP c1ccc(C(c2ccccc2)[NH+]2CCC(NCc3ccc(OCCC[NH+]4CCCCC4)cc3)CC2)cc1 ZINC000045201031 563177960 /nfs/dbraw/zinc/17/79/60/563177960.db2.gz NXRXKDDWKOKSTR-UHFFFAOYSA-N 2 3 497.727 6.285 1 0 JKAFHP c1ccc(CNCCC[NH2+]CCCCCCCCCC[NH2+]CCCNCc2ccccc2)cc1 ZINC000013650071 562981096 /nfs/dbraw/zinc/98/10/96/562981096.db2.gz GDBCGPOZSZNSJK-UHFFFAOYSA-N 2 3 466.758 5.646 1 0 JKAFHP c1ccc(CNCCC[NH2+]CCCCCCCCCCCC[NH2+]CCCNCc2ccccc2)cc1 ZINC000027650918 563048636 /nfs/dbraw/zinc/04/86/36/563048636.db2.gz JEDVQUPSMJLKSB-UHFFFAOYSA-N 2 3 494.812 6.426 1 0 JKAFHP c1ccc(CC[NH2+]Cc2ccc(-c3ccc(CNC4CC[NH+](Cc5ccccc5)CC4)cc3)cc2)cc1 ZINC000028469275 563065208 /nfs/dbraw/zinc/06/52/08/563065208.db2.gz GVKQDVSZECJFTO-UHFFFAOYSA-N 2 3 489.707 6.440 1 0 JKAFHP c1ccc2cc(CNCCC[NH2+]CCCC[NH2+]CCCNCc3ccc4ccccc4c3)ccc2c1 ZINC000036294436 563125502 /nfs/dbraw/zinc/12/55/02/563125502.db2.gz XYSOPOUTKTVKOD-UHFFFAOYSA-N 2 3 482.716 5.612 1 0 JKAFHP c1ccc(C[NH+]2CCC(NCc3ccc(-c4ccc(C[NH2+]C5CCCC5)cc4)cc3)CC2)cc1 ZINC000045189257 563175197 /nfs/dbraw/zinc/17/51/97/563175197.db2.gz GKRIQTMHSZKVQV-UHFFFAOYSA-N 2 3 453.674 6.140 1 0 JKAFHP CCc1ccc(CNCCC[NH2+]CCCCCCCC[NH2+]CCCNCc2ccc(CC)cc2)cc1 ZINC000027650789 563048585 /nfs/dbraw/zinc/04/85/85/563048585.db2.gz NKCSKDJNPWGRPZ-UHFFFAOYSA-N 2 3 494.812 5.991 1 0 JKAFHP Clc1ccc(CNCCC[NH2+]CCCCCCC[NH2+]CCCNCc2ccc(Cl)cc2)cc1 ZINC000027651148 563048641 /nfs/dbraw/zinc/04/86/41/563048641.db2.gz CGGBMZPHLRKVKH-UHFFFAOYSA-N 2 3 493.567 5.783 1 0 JKAFHP CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)NCCC[NH2+]CCCC[NH2+]CCCN ZINC000043062834 563165924 /nfs/dbraw/zinc/16/59/24/563165924.db2.gz QOEZFPWZLVEVHD-ZIZMWOSYSA-N 2 3 484.773 5.333 1 0 JKAFHP CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1 ZINC000013859945 563001789 /nfs/dbraw/zinc/00/17/89/563001789.db2.gz DBISFANLRPNEFE-ACHIHNKUSA-N 2 3 492.796 6.396 1 0 JKAFHP CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1 ZINC000013859943 563001860 /nfs/dbraw/zinc/00/18/60/563001860.db2.gz QUKVKOJRMAZZNV-KYJUHHDHSA-N 2 3 464.742 5.616 1 0 JKAFHP CN1CCC[C@H]1c1ccc[n+](CCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1 ZINC000013859942 563001832 /nfs/dbraw/zinc/00/18/32/563001832.db2.gz OXAXIRWVURIZBJ-VMPREFPWSA-N 2 3 450.715 5.226 1 0 JKAFHP C[C@H](NCCC[NH2+]CCCCCCC[NH2+]CCCN[C@@H](C)c1ccccc1)c1ccccc1 ZINC000027642315 563048141 /nfs/dbraw/zinc/04/81/41/563048141.db2.gz NYPWBGDKIJWOGZ-SVBPBHIXSA-N 2 3 452.731 5.598 1 0 JKAFHP C[C@H](CC[NH2+]CCCCCCC[NH2+]CC[C@H](C)NCc1ccccc1)NCc1ccccc1 ZINC000027645122 563048299 /nfs/dbraw/zinc/04/82/99/563048299.db2.gz FUXYCKVJIZSGRO-MKPDMIMOSA-N 2 3 452.731 5.253 1 0 JKAFHP CCc1ccc(CNCCC[NH2+]CCCCCCC[NH2+]CCCNCc2ccc(CC)cc2)cc1 ZINC000027652403 563048695 /nfs/dbraw/zinc/04/86/95/563048695.db2.gz JUVRKZWWWWZJOV-UHFFFAOYSA-N 2 3 480.785 5.601 1 0 JKAFHP c1ccc(C[NH+]2CCC(NCc3ccc(-c4cccc(C[NH2+]C5CCCC5)c4)cc3)CC2)cc1 ZINC000045324005 563189024 /nfs/dbraw/zinc/18/90/24/563189024.db2.gz GMELJANXCBKJOZ-UHFFFAOYSA-N 2 3 453.674 6.140 1 0 JKAFHP C/C=C1\[C@H]2C=C(C)C[C@]1(N)C[C@@H]([NH2+]CCCCCCCNc1c3ccccc3[nH+]c3c1CCCC3)C2 ZINC000013704683 562984688 /nfs/dbraw/zinc/98/46/88/562984688.db2.gz CNCWLWGSZNPHQK-FDGCPCOQSA-N 2 3 486.748 6.838 1 0 JKAFHP CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1 ZINC000013859944 563001774 /nfs/dbraw/zinc/00/17/74/563001774.db2.gz YTZIIYWGVZWZQQ-CONSDPRKSA-N 2 3 478.769 6.006 1 0 JKAFHP CC(C)c1ccc(CNCCC[NH2+]CCCNCCC[NH2+]Cc2ccc(C(C)C)cc2)cc1 ZINC000034894158 563117471 /nfs/dbraw/zinc/11/74/71/563117471.db2.gz FACLKRAWIPPKAR-UHFFFAOYSA-N 2 3 452.731 5.162 1 0 JKAFHP C/C=C1\[C@H]2C=C(C)C[C@]1(N)C[C@H]([NH2+]CCCCCCCNc1c3ccccc3[nH+]c3c1CCCC3)C2 ZINC000014947335 563006837 /nfs/dbraw/zinc/00/68/37/563006837.db2.gz CNCWLWGSZNPHQK-NTTRYBJFSA-N 2 3 486.748 6.838 1 0 JKAFHP [NH3+]CCCCc1ccc(CCCCN(CC[C@@H]([NH3+])Cc2ccccc2)Cc2ccccc2)s1 ZINC000028652674 563074078 /nfs/dbraw/zinc/07/40/78/563074078.db2.gz ZNHVQRPHJRWUDU-HHHXNRCGSA-N 2 3 463.735 5.815 1 0 JKAFHP N[C@H](CC[N@H+](CCCCc1ccc(CCCC[NH3+])s1)Cc1ccccc1)Cc1ccccc1 ZINC000028652674 563074079 /nfs/dbraw/zinc/07/40/79/563074079.db2.gz ZNHVQRPHJRWUDU-HHHXNRCGSA-N 2 3 463.735 5.815 1 0 JKAFHP N[C@H](CC[N@@H+](CCCCc1ccc(CCCC[NH3+])s1)Cc1ccccc1)Cc1ccccc1 ZINC000028652674 563074080 /nfs/dbraw/zinc/07/40/80/563074080.db2.gz ZNHVQRPHJRWUDU-HHHXNRCGSA-N 2 3 463.735 5.815 1 0 JKAFHP CN(C)CCC[NH2+]CCCc1cccc2c1Oc1c(CCC[NH2+]CCCN(C)C)cccc1C2(C)C ZINC000040467003 563144433 /nfs/dbraw/zinc/14/44/33/563144433.db2.gz UJXSSUJEBWHPKN-UHFFFAOYSA-N 2 3 494.768 5.066 1 0 JKAFHP C[C@@H](NCCC[NH2+]CCCCCCC[NH2+]CCCN[C@H](C)c1ccccc1)c1ccccc1 ZINC000027642321 563048128 /nfs/dbraw/zinc/04/81/28/563048128.db2.gz NYPWBGDKIJWOGZ-KAYWLYCHSA-N 2 3 452.731 5.598 1 0 JKAFHP C[C@H](CC[NH2+]CCCCCCC[NH2+]CC[C@@H](C)NCc1ccccc1)NCc1ccccc1 ZINC000027645128 563048341 /nfs/dbraw/zinc/04/83/41/563048341.db2.gz FUXYCKVJIZSGRO-KAYWLYCHSA-N 2 3 452.731 5.253 1 0 JKAFHP c1ccc2cc(CCCNCCC[NH2+]CCCC[NH2+]CCCc3ccc4ccccc4c3)ccc2c1 ZINC000028641313 563072529 /nfs/dbraw/zinc/07/25/29/563072529.db2.gz OWIOWMSXLCGYLW-UHFFFAOYSA-N 2 3 481.728 6.498 1 0 JKAFHP